(2R,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

C7H13NO3 — CID 6604261

IUPAC(2R,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
SMILESC[N+]1(C)C[C@@H](O)C[C@@H]1C(=O)[O-]
InChIInChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m0/s1
InChIKeyMUNWAHDYFVYIKH-NTSWFWBYSA-N
MW159.18 g/mol
LogP-2.05
Rot. Bonds1

About (2R,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

(2R,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate (PubChem CID 6604261) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is (2R,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2R,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
PubChem CID6604261
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name(2R,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
SMILESC[N+]1(C)C[C@@H](O)C[C@@H]1C(=O)[O-]
InChIInChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m0/s1
InChIKeyMUNWAHDYFVYIKH-NTSWFWBYSA-N
XLogP-2.05
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-2.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate;(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
CID 160596509
4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid
CID 546923
4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid hydroxide
CID 19958331
(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylate
CID 16667689
(2S,4S)-1-tert-butyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate
CID 68853460
sodium 3-hydroxycyclobutane-1-carboxylate
CID 146154009
(2S,4R)-4-hydroxy-2-methoxycarbonyl-1-(2-trimethylsilylethyl)pyrrolidin-1-ium-1-carboxylate
CID 87395634
1-tert-butyl-4-hydroxypiperidin-1-ium-1-carboxylate
CID 67080847
2,5-dimethylcyclohexane-1,4-dicarboxylate
CID 21247464
4-hydroxypyrrolidin-1-ium-2-carboxylate
CID 5238478
3,4,5-trihydroxycyclohexane-1-carboxylate
CID 153412779
calcium cyclohexane-1,3-dicarboxylate
CID 140879538

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
The IUPAC name of (2R,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate (CID 6604261) is (2R,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for (2R,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for (2R,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate is C[N+]1(C)C[C@@H](O)C[C@@H]1C(=O)[O-].
What is the InChIKey of (2R,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
The InChIKey is MUNWAHDYFVYIKH-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m0/s1.
What are the key properties of (2R,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
(2R,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate has a molecular weight of 159.18 g/mol, XLogP of -2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 6604261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).